| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205598
Max Phase: Preclinical
Molecular Formula: C41H40N8O7
Molecular Weight: 756.82
Associated Items:
Representations
Canonical SMILES: CN1C(=O)CCC(N2C(=O)c3ccc(N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)cc3C2=O)C1=O
Standard InChI: InChI=1S/C41H40N8O7/c1-45-35(50)14-13-34(40(45)55)49-38(53)32-12-11-30(23-33(32)39(49)54)47-19-21-48(22-20-47)37(52)26-15-17-46(18-16-26)29-9-7-28(8-10-29)44-36(51)27-24-42-41(43-25-27)56-31-5-3-2-4-6-31/h2-12,23-26,34H,13-22H2,1H3,(H,44,51)
Standard InChI Key: ZNKGJOWQXBXSDH-UHFFFAOYSA-N
Associated Targets(Human)
Cereblon/Hematopoietic prostaglandin D synthase 53 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 756.82 | Molecular Weight (Monoisotopic): 756.3020 | AlogP: 3.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 165.66 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 5.10 | CX LogP: 3.15 | CX LogD: 3.14 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.26 | Np Likeness Score: -1.22 |
References
| 1. Murakami Y, Osawa H, Kurohara T, Yanase Y, Ito T, Yokoo H, Shibata N, Naito M, Aritake K, Demizu Y.. (2022) Structure-activity relationship study of PROTACs against hematopoietic prostaglandin D2 synthase., 13 (12.0): [PMID:36561070] [10.1039/d2md00284a] |
Source
Source(1):